1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H14F3N3O2S — CID 22119901

IUPAC1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C16H14F3N3O2S/c1-8(2)14-10-6-9(4-5-11(10)25-20-14)22-13(23)7-12(16(17,18)19)21(3)15(22)24/h4-8H,1-3H3
InChIKeyXEHQRRJZTYMLRW-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.29
Rot. Bonds2

About 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22119901) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22119901
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12
InChIInChI=1S/C16H14F3N3O2S/c1-8(2)14-10-6-9(4-5-11(10)25-20-14)22-13(23)7-12(16(17,18)19)21(3)15(22)24/h4-8H,1-3H3
InChIKeyXEHQRRJZTYMLRW-UHFFFAOYSA-N
XLogP3.29
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22119901) is 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)c1nsc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc12.
What is the InChIKey of 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is XEHQRRJZTYMLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-8(2)14-10-6-9(4-5-11(10)25-20-14)22-13(23)7-12(16(17,18)19)21(3)15(22)24/h4-8H,1-3H3.
What are the key properties of 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 369.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-propan-2-yl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22119901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).